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COMGENEX-ZINC06739573

 MMsINC code: MMs01198453
Type: Neutral
Formula: C22H23ClN2O4
SMILES:   Clc1cc(OCC=2N(C)C(=O)NC(C=2C(OCC)=O)c2ccc(cc2)C)ccc1
InChI:   InChI=1/C22H23ClN2O4/c1-4-28-21(26)19-18(13-29-17-7-5-6-16(23)12-17)25(3)22(27)24-20(19)15-10-8-14(2)9-11-15/h5-12,20H,4,13H2,1-3H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -5.78435  SlogP: 4.33622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184091  Sterimol/B1: 2.47073  Sterimol/B2: 4.26436  Sterimol/B3: 5.07514
  Sterimol/B4: 10.1993  Sterimol/L: 16.3741 
 
 Surface and Volume Properties
  Accessible surface: 672.507  Positive charged surface: 388.889  Negative charged surface: 283.618  Volume: 385.625
  Hydrophobic surface: 553.184  Hydrophilic surface: 119.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.